N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide

C21H22N4O3S — CID 2627146

IUPACN'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESCC[C@@H](C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-14(2)25-20(28)16-11-7-8-12-17(16)22-21(25)29-13-18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyXZLPULLAHRHYDG-CQSZACIVSA-N
MW410.50 g/mol
LogP2.92
Rot. Bonds6

About N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide

N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide (PubChem CID 2627146) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
PubChem CID2627146
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESCC[C@@H](C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O3S/c1-3-14(2)25-20(28)16-11-7-8-12-17(16)22-21(25)29-13-18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1
InChIKeyXZLPULLAHRHYDG-CQSZACIVSA-N
XLogP2.92
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 5217741
ethyl N-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 2635460
2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-propylacetamide
CID 8807558
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 4300691
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8807588
methyl (2R,3R)-2-[[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-3-methylpentanoate
CID 8807556
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
3-[(2S)-butan-2-yl]-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2624377

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide (CID 2627146) is N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide is CC[C@@H](C)n1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is XZLPULLAHRHYDG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-14(2)25-20(28)16-11-7-8-12-17(16)22-21(25)29-13-18(26)23-24-19(27)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)(H,24,27)/t14-/m1/s1.
What are the key properties of N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 410.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 2627146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).